[1,1,1',1'-tetramethyl-5'-[[4-[(E)-2-phenylethenyl]phenyl]methylperoxy]-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-phenylethenyl]benzoate

C51H46O4 — CID 58658020

IUPAC[1,1,1',1'-tetramethyl-5'-[[4-[(E)-2-phenylethenyl]phenyl]methylperoxy]-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-phenylethenyl]benzoate
SMILESCC1(C)CC2(CC(C)(C)c3ccc(OC(=O)c4ccc(/C=C/c5ccccc5)cc4)cc32)c2cc(OOCc3ccc(/C=C/c4ccccc4)cc3)ccc21
InChIInChI=1S/C51H46O4/c1-49(2)34-51(46-31-42(27-29-44(46)49)54-48(52)41-25-23-39(24-26-41)18-16-37-13-9-6-10-14-37)35-50(3,4)45-30-28-43(32-47(45)51)55-53-33-40-21-19-38(20-22-40)17-15-36-11-7-5-8-12-36/h5-32H,33-35H2,1-4H3/b17-15+,18-16+
InChIKeyYBLJODLWFXWGTA-YTEMWHBBSA-N
MW722.93 g/mol
LogP12.41
Rot. Bonds10

About [1,1,1',1'-tetramethyl-5'-[[4-[(E)-2-phenylethenyl]phenyl]methylperoxy]-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-phenylethenyl]benzoate

[1,1,1',1'-tetramethyl-5'-[[4-[(E)-2-phenylethenyl]phenyl]methylperoxy]-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-phenylethenyl]benzoate (PubChem CID 58658020) has the molecular formula C51H46O4 and a molecular weight of 722.93 g/mol. Its IUPAC name is [1,1,1',1'-tetramethyl-5'-[[4-[(E)-2-phenylethenyl]phenyl]methylperoxy]-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-phenylethenyl]benzoate.

Molecular Properties

Compound Name[1,1,1',1'-tetramethyl-5'-[[4-[(E)-2-phenylethenyl]phenyl]methylperoxy]-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-phenylethenyl]benzoate
PubChem CID58658020
Molecular FormulaC51H46O4
Molecular Weight722.93 g/mol
Exact Mass722.34
IUPAC Name[1,1,1',1'-tetramethyl-5'-[[4-[(E)-2-phenylethenyl]phenyl]methylperoxy]-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-phenylethenyl]benzoate
SMILESCC1(C)CC2(CC(C)(C)c3ccc(OC(=O)c4ccc(/C=C/c5ccccc5)cc4)cc32)c2cc(OOCc3ccc(/C=C/c4ccccc4)cc3)ccc21
InChIInChI=1S/C51H46O4/c1-49(2)34-51(46-31-42(27-29-44(46)49)54-48(52)41-25-23-39(24-26-41)18-16-37-13-9-6-10-14-37)35-50(3,4)45-30-28-43(32-47(45)51)55-53-33-40-21-19-38(20-22-40)17-15-36-11-7-5-8-12-36/h5-32H,33-35H2,1-4H3/b17-15+,18-16+
InChIKeyYBLJODLWFXWGTA-YTEMWHBBSA-N
XLogP12.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,1,1',1'-tetramethyl-5'-[[4-[(E)-2-phenylethenyl]phenyl]methylperoxy]-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-phenylethenyl]benzoate?
The IUPAC name of [1,1,1',1'-tetramethyl-5'-[[4-[(E)-2-phenylethenyl]phenyl]methylperoxy]-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-phenylethenyl]benzoate (CID 58658020) is [1,1,1',1'-tetramethyl-5'-[[4-[(E)-2-phenylethenyl]phenyl]methylperoxy]-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-phenylethenyl]benzoate.
What is the SMILES notation for [1,1,1',1'-tetramethyl-5'-[[4-[(E)-2-phenylethenyl]phenyl]methylperoxy]-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-phenylethenyl]benzoate?
The canonical SMILES for [1,1,1',1'-tetramethyl-5'-[[4-[(E)-2-phenylethenyl]phenyl]methylperoxy]-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-phenylethenyl]benzoate is CC1(C)CC2(CC(C)(C)c3ccc(OC(=O)c4ccc(/C=C/c5ccccc5)cc4)cc32)c2cc(OOCc3ccc(/C=C/c4ccccc4)cc3)ccc21.
What is the InChIKey of [1,1,1',1'-tetramethyl-5'-[[4-[(E)-2-phenylethenyl]phenyl]methylperoxy]-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-phenylethenyl]benzoate?
The InChIKey is YBLJODLWFXWGTA-YTEMWHBBSA-N. The full InChI is InChI=1S/C51H46O4/c1-49(2)34-51(46-31-42(27-29-44(46)49)54-48(52)41-25-23-39(24-26-41)18-16-37-13-9-6-10-14-37)35-50(3,4)45-30-28-43(32-47(45)51)55-53-33-40-21-19-38(20-22-40)17-15-36-11-7-5-8-12-36/h5-32H,33-35H2,1-4H3/b17-15+,18-16+.
What are the key properties of [1,1,1',1'-tetramethyl-5'-[[4-[(E)-2-phenylethenyl]phenyl]methylperoxy]-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-phenylethenyl]benzoate?
[1,1,1',1'-tetramethyl-5'-[[4-[(E)-2-phenylethenyl]phenyl]methylperoxy]-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-phenylethenyl]benzoate has a molecular weight of 722.93 g/mol, XLogP of 12.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1',1'-tetramethyl-5'-[[4-[(E)-2-phenylethenyl]phenyl]methylperoxy]-3,3'-spirobi[2H-indene]-5-yl] 4-[(E)-2-phenylethenyl]benzoate is sourced from PubChem (CID 58658020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).